N-ethyl-N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 599464
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-4-23(3)21(26)15-18-16(2)24(14-13-17-9-6-5-7-10-17)19-11-8-12-20(25)22(18)19/h5-7,9-10H,4,8,11-15H2,1-3H3
• InChIKey: ONPIPINQEVLMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-ethyl-N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-ethyl-N-methyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.282072
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.19644
• LogD (pH = 7.4): 3.19644
• Log P: 3.19644
• 摩尔折射率: 106.2028 cm^3
• 极化性: 40.02636 Å^3

Provided by Chembridge

• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.93